1-(3-ethoxypropyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile

C12H16N2O3 — CID 14388541

IUPAC1-(3-ethoxypropyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
SMILESCCOCCCn1c(O)c(C#N)c(C)cc1=O
InChIInChI=1S/C12H16N2O3/c1-3-17-6-4-5-14-11(15)7-9(2)10(8-13)12(14)16/h7,16H,3-6H2,1-2H3
InChIKeyNPIQPQQZHPOWPC-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.16
Rot. Bonds5

About 1-(3-ethoxypropyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile

1-(3-ethoxypropyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile (PubChem CID 14388541) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
PubChem CID14388541
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name1-(3-ethoxypropyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
SMILESCCOCCCn1c(O)c(C#N)c(C)cc1=O
InChIInChI=1S/C12H16N2O3/c1-3-17-6-4-5-14-11(15)7-9(2)10(8-13)12(14)16/h7,16H,3-6H2,1-2H3
InChIKeyNPIQPQQZHPOWPC-UHFFFAOYSA-N
XLogP1.16
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(3-ethoxypropyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile?
The IUPAC name of 1-(3-ethoxypropyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile (CID 14388541) is 1-(3-ethoxypropyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-(3-ethoxypropyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile is CCOCCCn1c(O)c(C#N)c(C)cc1=O.
What is the InChIKey of 1-(3-ethoxypropyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile?
The InChIKey is NPIQPQQZHPOWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-3-17-6-4-5-14-11(15)7-9(2)10(8-13)12(14)16/h7,16H,3-6H2,1-2H3.
What are the key properties of 1-(3-ethoxypropyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile?
1-(3-ethoxypropyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile has a molecular weight of 236.27 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile is sourced from PubChem (CID 14388541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).